REMARK Name = BDB023618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.959 0.148 -0.464 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.946 0.528 -1.373 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.670 0.002 -1.223 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.542 0.365 -1.950 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.584 -0.321 -1.356 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.129 -1.294 -0.347 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.582 1.161 -2.868 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.326 -0.905 -0.232 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.296 -1.274 0.671 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.017 -2.103 1.684 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.601 -0.775 0.548 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.303 -2.744 -0.886 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.735 -3.852 -0.222 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.889 -5.159 -0.701 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.611 -5.391 -1.864 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.805 -6.995 -2.451 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.173 -4.325 -2.555 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.017 -3.020 -2.073 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.396 0.668 -0.621 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 4.317 2.163 -0.829 0.00 0.00 +0.026 A ATOM 21 C LIG 1 4.978 2.926 -1.776 0.00 0.00 +0.114 A ATOM 22 N LIG 1 4.611 4.222 -1.565 0.00 0.00 -0.274 N ATOM 23 C LIG 1 5.039 5.381 -2.310 0.00 0.00 +0.172 C ATOM 24 N LIG 1 3.764 4.373 -0.535 0.00 0.00 -0.180 NA ATOM 25 C LIG 1 3.583 3.129 -0.089 0.00 0.00 +0.141 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.231 0.957 1.847 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.424 0.306 0.481 0.00 0.00 +0.041 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.899 0.022 -1.807 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 4.312 0.276 -2.537 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.788 -0.970 0.873 0.00 0.00 -0.344 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.392 -1.959 1.723 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -3.732 -2.581 1.264 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -4.239 -2.456 2.713 0.00 0.00 +0.119 C ATOM 34 C LIG 1 -3.171 -1.366 2.923 0.00 0.00 +0.063 C BRANCH 33 35 ATOM 35 O LIG 1 -5.605 -2.034 2.866 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 -6.138 -2.824 2.667 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -2.935 0.221 -1.392 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.220 1.273 -0.331 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -2.225 2.132 0.013 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -2.493 3.067 0.955 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -3.723 3.201 1.577 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -4.742 2.326 1.205 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -4.492 1.354 0.235 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 -3.931 4.207 2.568 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -4.105 5.022 3.376 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11